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BDBM50535738

E3L059773
Internal ID: BDB059773
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB059773/BDB059773.sdf
Basic Properties
Compound ID
E3L059773
Internal ID
BDB059773
Molecular formula
C36H36N6O4
Molecular weight
616.722000
Exact mass
616.279804
XLogP
6.3325
TPSA
132.7000
HBA / HBD
8 / 1
Rotatable bonds
12
Heavy atoms / rings
46 / 6
Activity summary
EC50 unknown 1140.00000000 nM
1 activity record(s) imported
InChIKey
GOCJQQPZHKFCJZ-UHFFFAOYSA-N
SMILES
CCCCc1nc(C(C)C)c(Cc2nc(Cc3ccccc3)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
Aliases
BDBM50535738 (preferred) 3-[2-[4-[[5-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-butyl-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM50535738 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50535738 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50535738 Open - 10.1016/j.bmcl.2019.06.027 PMID: 31253533
PubChem CID153392648 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1nc(C(C)C)c(Cc2nc(Cc3ccccc3)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059773/BDB059773.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059773/BDB059773.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059773/BDB059773.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059773/BDB059773.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059773/BDB059773.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50535738 EC50 1140 nM Low DOI: 10.1016/j.bmcl.2019.06.027
PMID: 31253533 		1